1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate

C30H55NO7 — CID 168721515

About 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate

1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate (PubChem CID 168721515) has the molecular formula C30H55NO7 and a molecular weight of 541.77 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
• PubChem CID: 168721515
• Molecular Formula: C30H55NO7
• Molecular Weight: 541.77 g/mol
• Exact Mass: 541.40
• IUPAC Name: 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
• SMILES: COC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H55NO7/c1-29(2,3)37-27(34)21-19-17-15-13-11-9-8-10-12-14-16-18-20-25(32)31-24(22-23-26(33)36-7)28(35)38-30(4,5)6/h24H,8-23H2,1-7H3,(H,31,32)/t24-/m0/s1
• InChIKey: FDILGMNKLYEJQZ-DEOSSOPVSA-N
• XLogP: 6.57
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.77
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate?

The IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate (CID 168721515) is 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate.

What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate?

The canonical SMILES for 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate?

The InChIKey is FDILGMNKLYEJQZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H55NO7/c1-29(2,3)37-27(34)21-19-17-15-13-11-9-8-10-12-14-16-18-20-25(32)31-24(22-23-26(33)36-7)28(35)38-30(4,5)6/h24H,8-23H2,1-7H3,(H,31,32)/t24-/m0/s1.

What are the key properties of 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate?

1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate has a molecular weight of 541.77 g/mol, XLogP of 6.57, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate is sourced from PubChem (CID 168721515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).